#------------------------------------------------------------------------------ #$Date: 2026-06-12 23:54:22 +0100 (Fri, 12 Jun 2026) $ #$Revision: 306561 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721126.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7721126 loop_ _publ_author_name 'Mayorov, Nikita S.' 'Egorov, Pavel A.' 'Medvedev, Alexander G.' 'Belyaev, Evgeny S.' 'Filippov, Oleg A.' 'Belkova, Natalia V.' 'Mikhaylov, Alexey A.' 'Sokolov, Maxim N.' 'Lev, Ovadia' 'Prikhodchenko, Petr V.' _publ_section_title ; Hydrogen bond enhanced coordination of hydrogen peroxide to indium trichloride ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00780E _journal_year 2026 _chemical_formula_moiety '2(C12 H26 Cl3 In O7.50)' _chemical_formula_sum 'C24 H52 Cl6 In2 O15' _chemical_formula_weight 1022.99 _chemical_properties_physical Moisture-sensitive _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_Hall 'P 2c -2n' _space_group_name_H-M_alt 'P n a 21' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2019/2 _audit_update_record ; 2025-03-13 deposited with the CCDC. 2026-06-05 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 22.8766(7) _cell_length_b 9.8123(3) _cell_length_c 8.5596(3) _cell_measurement_reflns_used 9979 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.454 _cell_measurement_theta_min 2.259 _cell_volume 1921.39(11) _computing_cell_refinement 'SAINT (Bruker, 2018)' _computing_data_collection 'APEX3 (Bruker, 2018)' _computing_data_reduction 'SAINT (Bruker, 2018)' _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0450 _diffrn_reflns_av_unetI/netI 0.0402 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 27890 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.540 _diffrn_reflns_theta_min 2.258 _exptl_absorpt_coefficient_mu 1.678 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.6351 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker, 2016)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.768 _exptl_crystal_description prism _exptl_crystal_F_000 1032 _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.080 _refine_diff_density_max 0.844 _refine_diff_density_min -1.085 _refine_diff_density_rms 0.104 _refine_ls_abs_structure_details ; Flack x determined using 2222 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.000(11) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 223 _refine_ls_number_reflns 5872 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 1.027 _refine_ls_R_factor_all 0.0392 _refine_ls_R_factor_gt 0.0320 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0071P)^2^+2.5086P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0519 _refine_ls_wR_factor_ref 0.0542 _reflns_Friedel_coverage 0.882 _reflns_Friedel_fraction_full 0.999 _reflns_Friedel_fraction_max 0.994 _reflns_number_gt 5285 _reflns_number_total 5872 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00780e3.cif _cod_data_source_block a_CCDC3 _cod_database_code 7721126 _shelx_shelxl_version_number 2019/2 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.787 _shelx_estimated_absorpt_t_max 0.877 _shelx_res_file ; TITL a in Pna2(1) a.res created by SHELXL-2019/2 at 09:06:43 on 13-Mar-2025 CELL 0.71073 22.8766 9.8123 8.5596 90 90 90 ZERR 2 0.0007 0.0003 0.0003 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,+Z SYMM 0.5-X,0.5+Y,0.5+Z SFAC C H Cl In O UNIT 48 104 12 4 30 SADI O2 H2 O1 H1 SADI O3 H3 O3 H1 SADI O2 H1 O1 H2 EADP O2 O3 O1 L.S. 10 PLAN 7 SIZE 0.15 0.1 0.08 TEMP -173 CONF CONF H1 O1 O2 H2 HTAB O1 O9 HTAB O2 O7 HTAB O3 O7 HTAB O3 O9 BOND $H fmap 2 acta OMIT 2 0 0 OMIT 6 0 -1 OMIT 6 0 1 OMIT 12 2 0 WGHT 0.007100 2.508600 FVAR 0.31083 IN1 4 0.681292 0.266151 0.391578 11.00000 0.01807 0.01547 = 0.01424 -0.00204 -0.00220 -0.00227 CL1 3 0.659501 0.035973 0.318880 11.00000 0.02862 0.01965 = 0.02859 -0.00769 -0.00437 -0.00388 CL2 3 0.675327 0.390308 0.151299 11.00000 0.03383 0.03164 = 0.01445 0.00156 -0.00153 -0.00095 CL3 3 0.786524 0.259783 0.409726 11.00000 0.01642 0.02136 = 0.03067 -0.00794 -0.00074 0.00181 PART 1 O1 5 0.591854 0.318673 0.451138 10.50000 0.01612 0.01830 = 0.01928 -0.00498 -0.00144 -0.00118 PART 0 H1 2 0.580092 0.394894 0.442096 11.00000 -1.50000 PART 1 O2 5 0.548796 0.253454 0.347848 10.50000 0.01612 0.01830 = 0.01928 -0.00498 -0.00144 -0.00118 H2 2 0.528219 0.223467 0.415071 10.50000 -1.50000 PART 2 O3 5 0.584928 0.312207 0.437123 10.50000 0.01612 0.01830 = 0.01928 -0.00498 -0.00144 -0.00118 H3 2 0.568723 0.279038 0.514467 10.50000 -1.50000 PART 0 O4 5 0.685532 0.467564 0.535523 11.00000 0.01709 0.01643 = 0.01377 -0.00133 0.00130 0.00004 O5 5 0.678377 0.216755 0.652123 11.00000 0.02354 0.01818 = 0.01706 0.00103 -0.00571 -0.00372 O6 5 0.573544 0.107423 0.794969 11.00000 0.02022 0.02052 = 0.02725 -0.00281 0.00198 -0.00151 O7 5 0.483482 0.166882 0.576016 11.00000 0.03416 0.02573 = 0.02943 0.00962 0.00609 0.01309 O8 5 0.474419 0.451808 0.538824 11.00000 0.01945 0.02122 = 0.02135 -0.00019 -0.00636 0.00140 O9 5 0.576829 0.598758 0.471790 11.00000 0.01282 0.01671 = 0.02336 -0.00202 0.00273 0.00209 C1 1 0.682288 0.452525 0.703265 11.00000 0.02596 0.02117 = 0.01387 -0.00543 0.00053 -0.00139 AFIX 23 H11 2 0.641063 0.456450 0.738162 11.00000 -1.20000 H12 2 0.704134 0.526920 0.755179 11.00000 -1.20000 AFIX 0 C2 1 0.708269 0.318612 0.744201 11.00000 0.02717 0.02457 = 0.01437 -0.00315 -0.00504 -0.00188 AFIX 23 H21 2 0.750605 0.318155 0.720246 11.00000 -1.20000 H22 2 0.703095 0.299865 0.857002 11.00000 -1.20000 AFIX 0 C3 1 0.677033 0.083110 0.721941 11.00000 0.02075 0.01925 = 0.02373 0.00223 -0.00294 0.00586 AFIX 23 H31 2 0.715753 0.062135 0.767663 11.00000 -1.20000 H32 2 0.668612 0.014175 0.640541 11.00000 -1.20000 AFIX 0 C4 1 0.630793 0.075888 0.848005 11.00000 0.02212 0.02606 = 0.02274 0.00463 0.00035 -0.00075 AFIX 23 H41 2 0.630648 -0.017148 0.892754 11.00000 -1.20000 H42 2 0.641388 0.139980 0.932722 11.00000 -1.20000 AFIX 0 C5 1 0.549545 0.008532 0.691939 11.00000 0.03013 0.01278 = 0.02671 -0.00032 0.00199 0.00155 AFIX 23 H51 2 0.552738 -0.083397 0.738830 11.00000 -1.20000 H52 2 0.571253 0.008681 0.591884 11.00000 -1.20000 AFIX 0 C6 1 0.486545 0.043029 0.663646 11.00000 0.02596 0.01874 = 0.02451 0.00351 0.00331 0.00100 AFIX 23 H61 2 0.467380 -0.031561 0.604976 11.00000 -1.20000 H62 2 0.465983 0.054199 0.764607 11.00000 -1.20000 AFIX 0 C7 1 0.430417 0.239407 0.598374 11.00000 0.02162 0.02021 = 0.02726 -0.00659 -0.00697 0.00018 AFIX 23 H71 2 0.427065 0.268056 0.708910 11.00000 -1.20000 H72 2 0.396831 0.179532 0.573701 11.00000 -1.20000 AFIX 0 C8 1 0.429272 0.361573 0.495093 11.00000 0.02623 0.02249 = 0.02710 -0.00154 -0.01128 0.00224 AFIX 23 H81 2 0.434586 0.333379 0.384953 11.00000 -1.20000 H82 2 0.390989 0.407932 0.504289 11.00000 -1.20000 AFIX 0 C9 1 0.473440 0.574235 0.448563 11.00000 0.01698 0.02384 = 0.02421 0.00290 0.00158 0.00436 AFIX 23 H91 2 0.435475 0.621379 0.461249 11.00000 -1.20000 H92 2 0.479111 0.553259 0.336450 11.00000 -1.20000 AFIX 0 C10 1 0.522203 0.662221 0.507236 11.00000 0.02003 0.01815 = 0.01999 0.00253 0.00609 0.00529 AFIX 23 H101 2 0.520247 0.752984 0.456994 11.00000 -1.20000 H102 2 0.518484 0.674785 0.621564 11.00000 -1.20000 AFIX 0 C11 1 0.625575 0.675888 0.529253 11.00000 0.01858 0.01597 = 0.02071 -0.00161 0.00071 0.00045 AFIX 23 H111 2 0.623583 0.682503 0.644541 11.00000 -1.20000 H112 2 0.624545 0.769297 0.485623 11.00000 -1.20000 AFIX 0 C12 1 0.681289 0.605768 0.481335 11.00000 0.01816 0.01603 = 0.02082 -0.00096 0.00135 -0.00290 AFIX 23 H121 2 0.684018 0.606297 0.365907 11.00000 -1.20000 H122 2 0.714895 0.658188 0.522555 11.00000 -1.20000 AFIX 0 HKLF 4 REM a in Pna2(1) REM wR2 = 0.0542, GooF = S = 1.027, Restrained GooF = 1.027 for all data REM R1 = 0.0320 for 5285 Fo > 4sig(Fo) and 0.0392 for all 5872 data REM 223 parameters refined using 4 restraints END WGHT 0.0071 2.5093 REM Highest difference peak 0.844, deepest hole -1.085, 1-sigma level 0.104 Q1 1 0.6743 0.1465 0.3996 11.00000 0.05 0.84 Q2 1 0.6755 0.3865 0.3965 11.00000 0.05 0.73 Q3 1 0.7371 0.2763 0.3842 11.00000 0.05 0.61 Q4 1 0.6679 0.2324 0.3918 11.00000 0.05 0.56 Q5 1 0.6959 0.3060 0.3923 11.00000 0.05 0.54 Q6 1 0.6683 0.3038 0.3864 11.00000 0.05 0.53 Q7 1 0.7301 0.1868 0.3871 11.00000 0.05 0.52 ; _shelx_res_checksum 95611 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group In1 In 0.68129(2) 0.26615(2) 0.39158(4) 0.01593(6) Uani 1 1 d . . . . . Cl1 Cl 0.65950(5) 0.03597(11) 0.31888(14) 0.0256(2) Uani 1 1 d . . . . . Cl2 Cl 0.67533(5) 0.39031(13) 0.15130(13) 0.0266(2) Uani 1 1 d . . . . . Cl3 Cl 0.78652(4) 0.25978(10) 0.40973(18) 0.0228(3) Uani 1 1 d . . . . . O1 O 0.5919(7) 0.319(2) 0.451(2) 0.0179(9) Uani 0.5 1 d D . P A 1 H1 H 0.580(2) 0.395(4) 0.442(6) 0.027 Uiso 1 1 d D U . . . O2 O 0.5488(2) 0.2535(6) 0.3478(7) 0.0179(9) Uani 0.5 1 d D . P A 1 H2 H 0.528(3) 0.223(8) 0.415(7) 0.027 Uiso 0.5 1 d D U P B 1 O3 O 0.5849(7) 0.312(2) 0.437(2) 0.0179(9) Uani 0.5 1 d D . P A 2 H3 H 0.569(4) 0.279(10) 0.514(9) 0.027 Uiso 0.5 1 d D U P C 2 O4 O 0.68553(12) 0.4676(3) 0.5355(3) 0.0158(6) Uani 1 1 d . . . . . O5 O 0.67838(13) 0.2168(3) 0.6521(3) 0.0196(6) Uani 1 1 d . . . . . O6 O 0.57354(13) 0.1074(3) 0.7950(4) 0.0227(7) Uani 1 1 d . . . . . O7 O 0.48348(15) 0.1669(3) 0.5760(4) 0.0298(8) Uani 1 1 d . . . . . O8 O 0.47442(13) 0.4518(3) 0.5388(4) 0.0207(7) Uani 1 1 d . . . . . O9 O 0.57683(12) 0.5988(3) 0.4718(4) 0.0176(6) Uani 1 1 d . . . . . C1 C 0.6823(2) 0.4525(4) 0.7033(5) 0.0203(9) Uani 1 1 d . . . . . H11 H 0.641063 0.456450 0.738162 0.024 Uiso 1 1 calc R U . . . H12 H 0.704134 0.526920 0.755179 0.024 Uiso 1 1 calc R U . . . C2 C 0.7083(2) 0.3186(5) 0.7442(5) 0.0220(9) Uani 1 1 d . . . . . H21 H 0.750605 0.318155 0.720246 0.026 Uiso 1 1 calc R U . . . H22 H 0.703095 0.299865 0.857002 0.026 Uiso 1 1 calc R U . . . C3 C 0.67703(19) 0.0831(4) 0.7219(5) 0.0212(9) Uani 1 1 d . . . . . H31 H 0.715753 0.062135 0.767663 0.025 Uiso 1 1 calc R U . . . H32 H 0.668612 0.014175 0.640541 0.025 Uiso 1 1 calc R U . . . C4 C 0.63079(18) 0.0759(5) 0.8480(5) 0.0236(10) Uani 1 1 d . . . . . H41 H 0.630648 -0.017148 0.892754 0.028 Uiso 1 1 calc R U . . . H42 H 0.641388 0.139980 0.932722 0.028 Uiso 1 1 calc R U . . . C5 C 0.5495(2) 0.0085(4) 0.6919(6) 0.0232(10) Uani 1 1 d . . . . . H51 H 0.552738 -0.083397 0.738830 0.028 Uiso 1 1 calc R U . . . H52 H 0.571253 0.008681 0.591884 0.028 Uiso 1 1 calc R U . . . C6 C 0.4865(2) 0.0430(4) 0.6636(6) 0.0231(9) Uani 1 1 d . . . . . H61 H 0.467380 -0.031561 0.604976 0.028 Uiso 1 1 calc R U . . . H62 H 0.465983 0.054199 0.764607 0.028 Uiso 1 1 calc R U . . . C7 C 0.43042(19) 0.2394(5) 0.5984(5) 0.0230(9) Uani 1 1 d . . . . . H71 H 0.427065 0.268056 0.708910 0.028 Uiso 1 1 calc R U . . . H72 H 0.396831 0.179532 0.573701 0.028 Uiso 1 1 calc R U . . . C8 C 0.4293(2) 0.3616(5) 0.4951(6) 0.0253(10) Uani 1 1 d . . . . . H81 H 0.434586 0.333379 0.384953 0.030 Uiso 1 1 calc R U . . . H82 H 0.390989 0.407932 0.504289 0.030 Uiso 1 1 calc R U . . . C9 C 0.47344(18) 0.5742(4) 0.4486(6) 0.0217(9) Uani 1 1 d . . . . . H91 H 0.435475 0.621379 0.461249 0.026 Uiso 1 1 calc R U . . . H92 H 0.479111 0.553259 0.336450 0.026 Uiso 1 1 calc R U . . . C10 C 0.52220(18) 0.6622(4) 0.5072(5) 0.0194(9) Uani 1 1 d . . . . . H101 H 0.520247 0.752984 0.456994 0.023 Uiso 1 1 calc R U . . . H102 H 0.518484 0.674785 0.621564 0.023 Uiso 1 1 calc R U . . . C11 C 0.62558(18) 0.6759(4) 0.5293(5) 0.0184(9) Uani 1 1 d . . . . . H111 H 0.623583 0.682503 0.644541 0.022 Uiso 1 1 calc R U . . . H112 H 0.624545 0.769297 0.485623 0.022 Uiso 1 1 calc R U . . . C12 C 0.68129(18) 0.6058(4) 0.4813(5) 0.0183(8) Uani 1 1 d . . . . . H121 H 0.684018 0.606297 0.365907 0.022 Uiso 1 1 calc R U . . . H122 H 0.714895 0.658188 0.522555 0.022 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 In1 0.01807(11) 0.01547(12) 0.01424(11) -0.0020(2) -0.00220(18) -0.00227(10) Cl1 0.0286(6) 0.0196(5) 0.0286(6) -0.0077(5) -0.0044(5) -0.0039(4) Cl2 0.0338(6) 0.0316(6) 0.0144(5) 0.0016(5) -0.0015(5) -0.0010(5) Cl3 0.0164(4) 0.0214(4) 0.0307(7) -0.0079(5) -0.0007(5) 0.0018(3) O1 0.016(2) 0.0183(18) 0.019(2) -0.0050(15) -0.0014(15) -0.0012(17) O2 0.016(2) 0.0183(18) 0.019(2) -0.0050(15) -0.0014(15) -0.0012(17) O3 0.016(2) 0.0183(18) 0.019(2) -0.0050(15) -0.0014(15) -0.0012(17) O4 0.0171(14) 0.0164(15) 0.0138(14) -0.0013(11) 0.0013(12) 0.0000(12) O5 0.0235(15) 0.0182(15) 0.0171(14) 0.0010(12) -0.0057(13) -0.0037(13) O6 0.0202(15) 0.0205(16) 0.0273(17) -0.0028(13) 0.0020(13) -0.0015(12) O7 0.0342(19) 0.0257(19) 0.0294(18) 0.0096(15) 0.0061(15) 0.0131(15) O8 0.0195(15) 0.0212(17) 0.0214(16) -0.0002(13) -0.0064(13) 0.0014(13) O9 0.0128(13) 0.0167(15) 0.0234(16) -0.0020(12) 0.0027(12) 0.0021(11) C1 0.026(2) 0.021(2) 0.0139(19) -0.0054(17) 0.0005(17) -0.0014(19) C2 0.027(2) 0.025(2) 0.014(2) -0.0032(18) -0.0050(18) -0.0019(19) C3 0.021(2) 0.019(2) 0.024(2) 0.0022(17) -0.0029(18) 0.0059(18) C4 0.022(2) 0.026(2) 0.023(2) 0.0046(17) 0.0003(17) -0.0008(18) C5 0.030(2) 0.013(2) 0.027(2) -0.0003(18) 0.002(2) 0.0015(18) C6 0.026(2) 0.019(2) 0.025(2) 0.0035(18) 0.003(2) 0.0010(18) C7 0.022(2) 0.020(2) 0.027(2) -0.007(2) -0.0070(18) 0.0002(18) C8 0.026(2) 0.022(2) 0.027(2) -0.0015(19) -0.011(2) 0.0022(19) C9 0.017(2) 0.024(2) 0.024(2) 0.0029(18) 0.0016(17) 0.0044(17) C10 0.020(2) 0.018(2) 0.020(2) 0.0025(17) 0.0061(17) 0.0053(17) C11 0.019(2) 0.016(2) 0.021(2) -0.0016(17) 0.0007(16) 0.0005(16) C12 0.0182(19) 0.016(2) 0.021(2) -0.0010(16) 0.0013(18) -0.0029(17) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 In1 O5 78.1(5) . . ? O5 In1 O3 81.2(5) . . ? O1 In1 O4 73.4(4) . . ? O5 In1 O4 70.42(10) . . ? O3 In1 O4 77.4(4) . . ? O1 In1 Cl2 91.6(6) . . ? O5 In1 Cl2 160.98(8) . . ? O3 In1 Cl2 89.5(5) . . ? O4 In1 Cl2 91.43(8) . . ? O1 In1 Cl1 95.1(5) . . ? O5 In1 Cl1 92.72(8) . . ? O3 In1 Cl1 91.7(5) . . ? O4 In1 Cl1 161.00(8) . . ? Cl2 In1 Cl1 104.17(4) . . ? O1 In1 Cl3 158.6(4) . . ? O5 In1 Cl3 87.75(8) . . ? O3 In1 Cl3 163.1(4) . . ? O4 In1 Cl3 86.93(7) . . ? Cl2 In1 Cl3 97.20(5) . . ? Cl1 In1 Cl3 101.53(4) . . ? O2 O1 In1 112.8(11) . . ? O2 O1 H1 97(3) . . ? In1 O1 H1 121(4) . . ? O1 O2 H2 97(4) . . ? In1 O3 H1 110(4) . . ? In1 O3 H3 119(7) . . ? H1 O3 H3 107(8) . . ? C12 O4 C1 114.4(3) . . ? C12 O4 In1 128.8(2) . . ? C1 O4 In1 115.9(2) . . ? C3 O5 C2 114.4(3) . . ? C3 O5 In1 126.8(3) . . ? C2 O5 In1 111.8(2) . . ? C4 O6 C5 113.9(3) . . ? C7 O7 C6 113.4(4) . . ? C8 O8 C9 111.9(3) . . ? C10 O9 C11 112.2(3) . . ? O4 C1 C2 107.7(3) . . ? O4 C1 H11 110.2 . . ? C2 C1 H11 110.2 . . ? O4 C1 H12 110.2 . . ? C2 C1 H12 110.2 . . ? H11 C1 H12 108.5 . . ? O5 C2 C1 107.1(3) . . ? O5 C2 H21 110.3 . . ? C1 C2 H21 110.3 . . ? O5 C2 H22 110.3 . . ? C1 C2 H22 110.3 . . ? H21 C2 H22 108.5 . . ? O5 C3 C4 110.7(3) . . ? O5 C3 H31 109.5 . . ? C4 C3 H31 109.5 . . ? O5 C3 H32 109.5 . . ? C4 C3 H32 109.5 . . ? H31 C3 H32 108.1 . . ? O6 C4 C3 114.0(4) . . ? O6 C4 H41 108.8 . . ? C3 C4 H41 108.8 . . ? O6 C4 H42 108.8 . . ? C3 C4 H42 108.8 . . ? H41 C4 H42 107.6 . . ? O6 C5 C6 108.5(4) . . ? O6 C5 H51 110.0 . . ? C6 C5 H51 110.0 . . ? O6 C5 H52 110.0 . . ? C6 C5 H52 110.0 . . ? H51 C5 H52 108.4 . . ? O7 C6 C5 108.9(4) . . ? O7 C6 H61 109.9 . . ? C5 C6 H61 109.9 . . ? O7 C6 H62 109.9 . . ? C5 C6 H62 109.9 . . ? H61 C6 H62 108.3 . . ? O7 C7 C8 109.8(4) . . ? O7 C7 H71 109.7 . . ? C8 C7 H71 109.7 . . ? O7 C7 H72 109.7 . . ? C8 C7 H72 109.7 . . ? H71 C7 H72 108.2 . . ? O8 C8 C7 109.6(3) . . ? O8 C8 H81 109.8 . . ? C7 C8 H81 109.8 . . ? O8 C8 H82 109.8 . . ? C7 C8 H82 109.8 . . ? H81 C8 H82 108.2 . . ? O8 C9 C10 107.0(3) . . ? O8 C9 H91 110.3 . . ? C10 C9 H91 110.3 . . ? O8 C9 H92 110.3 . . ? C10 C9 H92 110.3 . . ? H91 C9 H92 108.6 . . ? O9 C10 C9 109.2(3) . . ? O9 C10 H101 109.8 . . ? C9 C10 H101 109.8 . . ? O9 C10 H102 109.8 . . ? C9 C10 H102 109.8 . . ? H101 C10 H102 108.3 . . ? O9 C11 C12 108.9(3) . . ? O9 C11 H111 109.9 . . ? C12 C11 H111 109.9 . . ? O9 C11 H112 109.9 . . ? C12 C11 H112 109.9 . . ? H111 C11 H112 108.3 . . ? O4 C12 C11 113.6(3) . . ? O4 C12 H121 108.8 . . ? C11 C12 H121 108.8 . . ? O4 C12 H122 108.8 . . ? C11 C12 H122 108.8 . . ? H121 C12 H122 107.7 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag In1 O1 2.17(2) . ? In1 O5 2.283(3) . ? In1 O3 2.284(19) . ? In1 O4 2.331(3) . ? In1 Cl2 2.3943(12) . ? In1 Cl1 2.3952(11) . ? In1 Cl3 2.4132(10) . ? O1 O2 1.470(13) . ? O1 H1 0.80(5) . ? O2 H2 0.80(5) . ? O3 H1 0.82(4) . ? O3 H3 0.83(5) . ? O4 C12 1.437(5) . ? O4 C1 1.445(5) . ? O5 C3 1.441(5) . ? O5 C2 1.445(5) . ? O6 C4 1.420(5) . ? O6 C5 1.422(5) . ? O7 C7 1.420(5) . ? O7 C6 1.430(5) . ? O8 C8 1.411(5) . ? O8 C9 1.428(5) . ? O9 C10 1.429(5) . ? O9 C11 1.435(5) . ? C1 C2 1.484(6) . ? C1 H11 0.9900 . ? C1 H12 0.9900 . ? C2 H21 0.9900 . ? C2 H22 0.9900 . ? C3 C4 1.513(6) . ? C3 H31 0.9900 . ? C3 H32 0.9900 . ? C4 H41 0.9900 . ? C4 H42 0.9900 . ? C5 C6 1.500(6) . ? C5 H51 0.9900 . ? C5 H52 0.9900 . ? C6 H61 0.9900 . ? C6 H62 0.9900 . ? C7 C8 1.490(6) . ? C7 H71 0.9900 . ? C7 H72 0.9900 . ? C8 H81 0.9900 . ? C8 H82 0.9900 . ? C9 C10 1.497(6) . ? C9 H91 0.9900 . ? C9 H92 0.9900 . ? C10 H101 0.9900 . ? C10 H102 0.9900 . ? C11 C12 1.505(6) . ? C11 H111 0.9900 . ? C11 H112 0.9900 . ? C12 H121 0.9900 . ? C12 H122 0.9900 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O1^a H1 O9 0.80(5) 2.02(4) 2.78(2) 158(5) . yes O2^a H2^a O7 0.80(5) 1.80(5) 2.602(7) 176(7) . yes O3^b H3^b O7 0.83(5) 2.30(8) 2.97(2) 139(10) . yes O3^b H1 O9 0.82(4) 2.02(4) 2.83(2) 173(5) . yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C12 O4 C1 C2 -159.7(3) . . . . ? In1 O4 C1 C2 30.0(4) . . . . ? C3 O5 C2 C1 -152.7(4) . . . . ? In1 O5 C2 C1 54.4(4) . . . . ? O4 C1 C2 O5 -53.9(5) . . . . ? C2 O5 C3 C4 78.4(4) . . . . ? In1 O5 C3 C4 -133.5(3) . . . . ? C5 O6 C4 C3 68.5(5) . . . . ? O5 C3 C4 O6 57.9(5) . . . . ? C4 O6 C5 C6 171.8(3) . . . . ? C7 O7 C6 C5 -154.5(4) . . . . ? O6 C5 C6 O7 67.8(5) . . . . ? C6 O7 C7 C8 -176.2(4) . . . . ? C9 O8 C8 C7 -177.0(4) . . . . ? O7 C7 C8 O8 -64.0(5) . . . . ? C8 O8 C9 C10 178.9(3) . . . . ? C11 O9 C10 C9 -178.2(3) . . . . ? O8 C9 C10 O9 66.4(4) . . . . ? C10 O9 C11 C12 -177.6(3) . . . . ? C1 O4 C12 C11 -58.7(5) . . . . ? In1 O4 C12 C11 110.1(3) . . . . ? O9 C11 C12 O4 -57.6(5) . . . . ? H1 O1 O2 H2 -102(8) . . . . ?